4OQ3

Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00146
Spacegroup name	P 1 21 1
Unit cell lengths	33.814, 165.528, 34.236
Unit cell angles	90.00, 95.06, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.1959
Rwork	0.194
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dij
RMSD bond length	0.009
RMSD bond angle	1.184
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.3.0040)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.380
High resolution limit [Å]	2.300	4.938	2.302
Rmerge	0.119	0.064	0.157
Number of reflections	16534
<I/σ(I)>	10.9
Completeness [%]	97.8	96.2	97.3
Redundancy	6.1	8.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	2.4M AmSO4, 0.1M Tris, 0.1M NaCitrate, pH 8.0, vapor diffusion, hanging drop, temperature 298K